CCL: Applicability of Density Functional
- From: "Haibin Li" <lihb734]-[yahoo.com>
- Subject: CCL: Applicability of Density Functional
- Date: Wed, 24 Mar 2010 08:54:36 -0400
Sent to CCL by: "Haibin Li" [lihb734,yahoo.com]
Dear CCLers:
As we know, Density Funtional Theory (DFT) become more and more popular in the
field of Computational Chemistry. Although the exact form of
Exchange-Correlation Functional is not known, many expert have developed a wide
variety of approximate functional designed to specific systerms, for example,
SAOP potential was developed specifically to investigate spectropic properties.
Thus, when a novice enter the fied of DFT, how can he understand which
functional is suitable for the systems under his investigation? Is there any
reference or deposity or database to which we can refer? Or, we should read all
papers concerning the developmen of functional, benchmark test
Thanks in advance for your help.